3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid

C13H15N3O3 — CID 70566022

IUPAC3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
SMILESCCCC(=O)N(N)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c1-2-5-10(17)16(14)12-8-6-3-4-7-9(8)15-11(12)13(18)19/h3-4,6-7,15H,2,5,14H2,1H3,(H,18,19)
InChIKeyDVFHBJLCVDQUGP-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.87
Rot. Bonds4

About 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid

3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid (PubChem CID 70566022) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
PubChem CID70566022
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
SMILESCCCC(=O)N(N)c1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c1-2-5-10(17)16(14)12-8-6-3-4-7-9(8)15-11(12)13(18)19/h3-4,6-7,15H,2,5,14H2,1H3,(H,18,19)
InChIKeyDVFHBJLCVDQUGP-UHFFFAOYSA-N
XLogP1.87
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid (CID 70566022) is 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid is CCCC(=O)N(N)c1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid?
The InChIKey is DVFHBJLCVDQUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-5-10(17)16(14)12-8-6-3-4-7-9(8)15-11(12)13(18)19/h3-4,6-7,15H,2,5,14H2,1H3,(H,18,19).
What are the key properties of 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid?
3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 70566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).